Molecular insight into the initial hydration of tricalcium aluminate

Xing Ming, Wen Si, Qinglu Yu, Zhaoyang Sun, Guotao Qiu, Mingli Cao, Yunjian Li () and Zongjin Li ()
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Xing Ming: Macau University of Science and Technology, Avenida Wai Long
Wen Si: Dalian University of Technology
Qinglu Yu: University of Macau, Avenida da Universidade
Zhaoyang Sun: University of Macau, Avenida da Universidade
Guotao Qiu: University of Macau, Avenida da Universidade
Mingli Cao: Dalian University of Technology
Yunjian Li: Macau University of Science and Technology, Avenida Wai Long
Zongjin Li: Macau University of Science and Technology, Avenida Wai Long

Nature Communications, 2024, vol. 15, issue 1, 1-12

Abstract: Abstract Portland cement (PC) is ubiquitously used in construction for centuries, yet the elucidation of its early-age hydration remains a challenge. Understanding the initial hydration progress of tricalcium aluminate (C3A) at molecular scale is thus crucial for tackling this challenge as it exhibits a proclivity for early-stage hydration and plays a pivotal role in structural build-up of cement colloids. Herein, we implement a series of ab-initio calculations to probe the intricate molecular interactions of C3A during its initial hydration process. The C3A surface exhibits remarkable chemical activity in promoting water dissociation, which in turn facilitates the gradual desorption of Ca ions through a metal-proton exchange reaction. The dissolution pathways and free energies of these Ca ions follow the ligand-exchange mechanism with multiple sequential reactions to form the ultimate products where Ca ions adopt fivefold or sixfold coordination. Finally, these Ca complexes reprecipitate on the remaining Al-rich layer through the interface-coupled dissolution-reprecipitation mechanism, demonstrating dynamically stable inner-sphere adsorption states. The above results are helpful in unmasking the early-age hydration of PC and advancing the rational design of cement-based materials through the bottom-up approach.

Date: 2024
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DOI: 10.1038/s41467-024-47164-0

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